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NCID-ZINC04946660

 MMsINC code: MMs02418323
Type: Neutral
Formula: C12H26O4S3
SMILES:   S(C(C(O)C(O)C(O)CO)C(SCC)SCC)CC
InChI:   InChI=1/C12H26O4S3/c1-4-17-11(12(18-5-2)19-6-3)10(16)9(15)8(14)7-13/h8-16H,4-7H2,1-3H3/t8-,9-,10+,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.534 g/mol  logS: -2.61838  SlogP: 1.0154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2607  Sterimol/B1: 2.24359  Sterimol/B2: 2.32981  Sterimol/B3: 7.3146
  Sterimol/B4: 9.05174  Sterimol/L: 14.6717 
 
 Surface and Volume Properties
  Accessible surface: 580.679  Positive charged surface: 427.222  Negative charged surface: 153.457  Volume: 307.125
  Hydrophobic surface: 346.743  Hydrophilic surface: 233.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.